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	hartrees
Energy at 0K	-307.542790
Energy at 298.15K	-307.547143
HF Energy	-306.341818
Nuclear repulsion energy	299.340500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	3150	11.01
2	A₁	3259	3087	15.14
3	A₁	3237	3066	5.40
4	A₁	1849	1751	568.11
5	A₁	1561	1478	60.69
6	A₁	1499	1420	36.10
7	A₁	1421	1345	101.35
8	A₁	1224	1159	31.54
9	A₁	1089	1031	13.98
10	A₁	1042	987	10.03
11	A₁	957	907	15.37
12	A₁	888	841	33.28
13	A₁	488	462	0.24
14	A₂	869	823	0.00
15	A₂	776	735	0.00
16	A₂	630	597	0.00
17	A₂	540	511	0.00
18	A₂	209	198	0.00
19	B₁	807	764	1.69
20	B₁	693	657	158.41
21	B₁	640	606	7.02
22	B₁	550	521	3.83
23	B₁	368	349	11.13
24	B₁	93	88	5.34
25	B₂	3287	3113	5.89
26	B₂	3251	3079	23.80
27	B₂	3228	3057	1.03
28	B₂	1569	1486	0.46
29	B₂	1364	1292	0.00
30	B₂	1243	1177	0.94
31	B₂	1114	1055	13.51
32	B₂	1099	1041	8.75
33	B₂	946	896	9.37
34	B₂	833	789	1.25
35	B₂	494	468	1.48
36	B₂	143	136	1.77

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.303
C3	0.668	2.572
C4	-0.668	2.572
C5	1.172	-0.907
C6	-1.172	-0.907
C7	0.726	-2.205
C8	-0.726	-2.205
H9	1.587	3.138
H10	-1.587	3.138
H11	2.200	-0.562
H12	-2.200	-0.562
H13	1.350	-3.093
H14	-1.350	-3.093

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3522	2.7045	2.7045	1.4531	1.4531	2.2757	2.2757	3.5607	3.5607	2.2594	2.2594	3.3301	3.3301
C2	1.3522		1.4337	1.4337	2.5024	2.5024	3.5833	3.5833	2.4264	2.4264	2.8848	2.8848	4.5990	4.5990
C3	2.7045	1.4337		1.3369	3.5154	3.9361	4.7775	4.9766	1.0797	2.3260	3.4883	4.2487	5.7055	6.0136
C4	2.7045	1.4337	1.3369		3.9361	3.5154	4.9766	4.7775	2.3260	1.0797	4.2487	3.4883	6.0136	5.7055
C5	1.4531	2.5024	3.5154	3.9361		2.3448	1.3726	2.3000	4.0670	4.8975	1.0843	3.3903	2.1928	3.3376
C6	1.4531	2.5024	3.9361	3.5154	2.3448		2.3000	1.3726	4.8975	4.0670	3.3903	1.0843	3.3376	2.1928
C7	2.2757	3.5833	4.7775	4.9766	1.3726	2.3000		1.4526	5.4129	5.8233	2.2074	3.3564	1.0848	2.2581
C8	2.2757	3.5833	4.9766	4.7775	2.3000	1.3726	1.4526		5.8233	5.4129	3.3564	2.2074	2.2581	1.0848
H9	3.5607	2.4264	1.0797	2.3260	4.0670	4.8975	5.4129	5.8233		3.1750	3.7511	5.2955	6.2359	6.8891
H10	3.5607	2.4264	2.3260	1.0797	4.8975	4.0670	5.8233	5.4129	3.1750		5.2955	3.7511	6.8891	6.2359
H11	2.2594	2.8848	3.4883	4.2487	1.0843	3.3903	2.2074	3.3564	3.7511	5.2955		4.4006	2.6697	4.3600
H12	2.2594	2.8848	4.2487	3.4883	3.3903	1.0843	3.3564	2.2074	5.2955	3.7511	4.4006		4.3600	2.6697
H13	3.3301	4.5990	5.7055	6.0136	2.1928	3.3376	1.0848	2.2581	6.2359	6.8891	2.6697	4.3600		2.7002
H14	3.3301	4.5990	6.0136	5.7055	3.3376	2.1928	2.2581	1.0848	6.8891	6.2359	4.3600	2.6697	2.7002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.209	C1	C2	C4	152.209
C1	C5	C7	107.250	C1	C5	H11	125.227
C1	C6	C8	107.250	C1	C6	H12	125.227
C2	C1	C5	126.215	C2	C1	C6	126.215
C2	C3	C4	62.209	C2	C3	H9	149.450
C2	C4	C3	62.209	C2	C4	H10	149.450
C3	C2	C4	55.581	C3	C4	H10	148.341
C4	C3	H9	148.341	C5	C1	C6	107.571
C5	C7	C8	108.965	C5	C7	H13	125.931
C6	C8	C7	108.965	C6	C8	H14	125.931
C7	C5	H11	127.523	C7	C8	H14	125.104
C8	C6	H12	127.523	C8	C7	H13	125.104

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H6 (Calicene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)